LIVERMORE — Scientists have set a new record for software speed, simulating the quantum interactions for metal atoms using the world’s most powerful computer.

Federal weapons officials are set to announce today the performance record of more than 200 trillion calculations a second, partly by way of proving American dominance in simulating the workings of nuclear weaponry.

The simulation, run on an experimental supercomputer at Lawrence Livermore nuclear weapons lab, depicted the behavior of just 1,000 atoms of half-molten molybdenum, a bit of matter smaller than a strand of DNA, invisible even to a microscope.

But unlike common scientific simulations that use physics equations from the classical world at the scale of humans and Sir Isaac Newton’s apple, the Livermore simulation predicted how the metal behaved in the eerie world of electrons and subatomic forces, according to all of the principles of quantum mechanics.

That broadens the potential for using supercomputers to explore proteins, new kinds of semiconductors for microelectronics and new, nanotech materials that are heavily governed by the intricate and erratic behavior of their electrons. “The electronics are really the key,” said Livermore physicist and computer scientist Erik Draeger. “How the electrons form bonds and how they interact determines the properties of the material so when you make predictions, you can be confident in them.”

Reliably predicting quantum interactions is “the most difficult part of trying to understanding how metals behave,” said Jim Sexton, a physicist and researcher at the IBM’s Thomas J. Watson Research Center in Yorktown Heights, N.Y. “That’s the hardest part of nanoscience to get traction in because you have all these quantum effects.”

The workings of the quantum world also are thought to be important in the behavior of plutonium, the strange, radioactive metal at the core of atomic bombs. Pure plutonium can change its size and phase multiple times at room temperature.

The software used for the simulation is named Qbox and written by a former Livermore researcher, Francois Gygi, now a professor of applied science at University of California, Davis. The software was written specifically to run on Blue Gene L, a computer at Livermore that IBM constructed out of 131,000 processors and that was intended from its invention for running quantum calculations.

Merely getting the software to run on Blue Gene L took two years.

They had to orchestrate among thousands of processors while handling 6,500 gigabytes of data — equal to about a quarter of the Library of Congress’ print collection.

That kind of programming is likely to become more common as computer chip makers reach the physical limits of single chips and more computers are built around multiple processors.

“It’s just sort of a state of mind, and I imagine in five or ten years when introductory computer classes are taught, maybe in high school, people may grow up with that sort of mental model of parallel computing,” said John Gunnels, an IBM researcher at Yorktown Heights. Sexton called it a “fabulous coup.”

“It’s very hard to imagine up front if someone had come to you a few years ago and said, ‘I’m going to build a computer with 130,000 processors,’ most people would have said, ‘No, that’s not going to work. You can’t get that many processors to work together,'” he said.

The team that set the new performance record got all the processors to cooperate and run at more than half their theoretical maximum power, a rarity for most supercomputers.

“That’s a tremendous accomplishment, because it’s very hard even to get two computers to talk to one another,” Sexton said.

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